N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(2-methyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]propanamide

• ChemBase ID: 362790
• Molecular Formular: C21H34N4O2
• Molecular Mass: 374.52026
• Monoisotopic Mass: 374.26817635
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)NCC2N(CCC2)CC)c([nH]cc1)C
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)c1cc[nH]c1C
• InChI: InChI=1S/C21H34N4O2/c1-3-24-12-4-5-18(24)15-23-20(26)7-6-17-9-13-25(14-10-17)21(27)19-8-11-22-16(19)2/h8,11,17-18,22H,3-7,9-10,12-15H2,1-2H3,(H,23,26)
• InChIKey: MOFVEYGQBNKUJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(2-methyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(2-methyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]propanamide
• Synonyms: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[(2-methyl-1H-pyrrol-3-yl)carbonyl]piperidin-4-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.958367
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5989095
• LogD (pH = 7.4): 0.06101575
• Log P: 1.514715
• Molar Refractivity: 109.0941 cm^3
• Polarizability: 41.53941 Å^3
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.09
• LOG S: -3.32
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 7